GENERAL INFO

Title: IM2C3(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278943
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C27H24Cl2Cu2N2O6Ru
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -5896.41967354 Eh

Spin

S^2

S**2 before annihilation = 2.0569

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8749 7.9618 19.9439 21.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6153 -218.8292 -197.5540 -16.9373 -22.3319 64.6262

JOB |

Energies

Energy Value Units
SCF Done: -5896.41967354 Eh
Zero-point correction 0.469367 Eh
Thermal correction to Energy 0.509133 Eh
Thermal correction to Enthalpy 0.510077 Eh
Thermal correction to Gibbs Free Energy 0.393161 Eh
Sum of electronic and zero-point Energies -5895.950306 Eh
Sum of electronic and thermal Energies -5895.910541 Eh
Sum of electronic and thermal Enthalpies -5895.909596 Eh
Sum of electronic and thermal Free Energies -5896.026513 Eh

Spin

S^2

S**2 before annihilation = 2.0569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8749 7.9618 19.9439 21.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6153 -218.8292 -197.5540 -16.9373 -22.3319 64.6262

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